2-(3-Chlorophenyl)-1,3-benzothiazole

Base Information

• Chemical Name: 2-(3-Chlorophenyl)-1,3-benzothiazole
• CAS No.: 22868-31-1
• Molecular Formula: C13H8 Cl N S
• Molecular Weight: 245.732
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50384741
• Nikkaji Number: J2.664.901C
• Wikidata: Q82177075
• ChEMBL ID: CHEMBL1808310
• Mol file: 22868-31-1.mol

Synonyms:22868-31-1;2-(3-chlorophenyl)-1,3-benzothiazole;2-(3-CHLOROPHENYL)BENZO[D]THIAZOLE;2-(3-chlorophenyl)benzothiazole;CHEMBL1808310;SCHEMBL21891101;DTXSID50384741;ARK102856;AKOS005107307;MS-1604;FT-0748166

Chemical Property of 2-(3-Chlorophenyl)-1,3-benzothiazole

Chemical Property:

• PSA: 41.13000
• LogP: 4.61670
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 245.0065981
• Heavy Atom Count: 16
• Complexity: 248

Purity/Quality:

95% ^*data from raw suppliers

2-(3-CHLOROPHENYL)-1,3-BENZOTHIAZOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)C3=CC(=CC=C3)Cl

Technology Process of 2-(3-Chlorophenyl)-1,3-benzothiazole

There total 44 articles about 2-(3-Chlorophenyl)-1,3-benzothiazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

m-chlorobenzyl alcohol (873-63-2) + 2-amino-benzenethiol (137-07-5) → 2-(3-chlorophenyl)benzothiazole (22868-31-1)

Guidance literature:

With potassium tert-butylate; In toluene; at 20 - 110 ℃; for 48h;

Reference yield: 98.0%

m-Chlorobenzaldehyde (587-04-2) + 2-amino-benzenethiol (137-07-5) → 2-(3-chlorophenyl)benzothiazole (22868-31-1)

Guidance literature:

With silica gel; pyrographite; toluene-4-sulfonic acid; for 0.133333h; microwave irradiation;

DOI:10.1080/10426500590912268

Reference yield: 95.0%

2-iodophenylamine (615-43-0) + 1-Chloro-3-chloromethyl-benzene (620-20-2,130468-19-8) → 2-(3-chlorophenyl)benzothiazole (22868-31-1)

Guidance literature:

With copper(II) acetate monohydrate; sodium carbonate; sulfur; In dimethyl sulfoxide; at 130 ℃; for 24h; Schlenk technique; Inert atmosphere;

DOI:10.1016/j.tetlet.2017.05.004

upstream raw materials:

m-Chlorobenzoyl chloride

2-amino-benzenethiol

2-[(2-Amino-phenylsulfanyl)-(3-chloro-phenyl)-methyl]-malonic acid diethyl ester

3-chloro-benzonitrile

Downstream raw materials:

3-[benzothiazole-2-yl]phenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(2-(benzo[d]thiazol-2-yl)-4-chlorophenyl)(phenyl)methanone

2-(benzo[d]thiazol-2-yl)-4-chlorophenyl acetate

C₁₇H₁₂ClNO₄S